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66571-26-4 molecular structure
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6-methyl-1,2-benzoxazol-3-ol

ChemBase ID: 288527
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
Cc1cc2c(cc1)c(O)no2
Canonical SMILES:
Cc1ccc2c(c1)onc2O
InChI:
InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKey:
TZUHTZMWRNXWLN-UHFFFAOYSA-N

Cite this record

CBID:288527 http://www.chembase.cn/molecule-288527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1,2-benzoxazol-3-ol
IUPAC Traditional name
6-methyl-1,2-benzoxazol-3-ol
Synonyms
6-Methylbenzo[d]isoxazol-3(2H)-one
CAS Number
66571-26-4
PubChem SID
180674058
PubChem CID
11298053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208624 Please log in.
Data Source Data ID
PubChem 11298053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.924633  H Acceptors
H Donor LogD (pH = 5.5) 2.0240815 
LogD (pH = 7.4) 0.79310185  Log P 2.1609826 
Molar Refractivity 41.1633 cm3 Polarizability 16.199852 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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